Mrv1652312041601292D          

 79 78  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB13156

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.CC(=O)NC1=CC=C(C=C1)C(O)=O.OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;3*5-/m1...111/s1

> <INCHI_KEY>
YLDCUKJMEKGGFI-KSIULYHRSA-N

> <FORMULA>
C52H78N10O17

> <MOLECULAR_WEIGHT>
1115.249

> <EXACT_MASS>
1114.554641092

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
24.600757732013097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris((2R)-1-(dimethylamino)propan-2-ol); tris(4-acetamidobenzoic acid); 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.478538037

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.454979356749803

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933800328202848

> <JCHEM_PKA_STRONGEST_BASIC>
0.5841825278192563

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
61.33180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris((2R)-1-(dimethylamino)propan-2-ol); tris(4-acetamidobenzoic acid); 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13156

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Inosine pranobex

> <SYNONYMS>
IAD; Inosine acedobene dimepranol; Inosine pranobex; Inosine-2-hydroxypropyldimethylammonium 4-acetamidobenzoate (1:3); Inosiplex; Isoprinosine; Methisoprinol

> <PRODUCTS>
Imunovir; Isoprinosine; Isoprinosine Tab 500mg

$$$$